2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol

C25H28FNO2S — CID 11541816

IUPAC2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol
SMILESCN(C)CC1CC2(CCC1(O)c1cccc(F)c1)OCCc1c2sc2ccccc12
InChIInChI=1S/C25H28FNO2S/c1-27(2)16-18-15-24(11-12-25(18,28)17-6-5-7-19(26)14-17)23-21(10-13-29-24)20-8-3-4-9-22(20)30-23/h3-9,14,18,28H,10-13,15-16H2,1-2H3
InChIKeyZCVGRQLOOZKGFV-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.06
Rot. Bonds3

About 2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol

2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol (PubChem CID 11541816) has the molecular formula C25H28FNO2S and a molecular weight of 425.57 g/mol. Its IUPAC name is 2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol.

Molecular Properties

Compound Name2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol
PubChem CID11541816
Molecular FormulaC25H28FNO2S
Molecular Weight425.57 g/mol
Exact Mass425.18
IUPAC Name2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol
SMILESCN(C)CC1CC2(CCC1(O)c1cccc(F)c1)OCCc1c2sc2ccccc12
InChIInChI=1S/C25H28FNO2S/c1-27(2)16-18-15-24(11-12-25(18,28)17-6-5-7-19(26)14-17)23-21(10-13-29-24)20-8-3-4-9-22(20)30-23/h3-9,14,18,28H,10-13,15-16H2,1-2H3
InChIKeyZCVGRQLOOZKGFV-UHFFFAOYSA-N
XLogP5.06
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol?
The IUPAC name of 2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol (CID 11541816) is 2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol.
What is the SMILES notation for 2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol?
The canonical SMILES for 2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol is CN(C)CC1CC2(CCC1(O)c1cccc(F)c1)OCCc1c2sc2ccccc12.
What is the InChIKey of 2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol?
The InChIKey is ZCVGRQLOOZKGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO2S/c1-27(2)16-18-15-24(11-12-25(18,28)17-6-5-7-19(26)14-17)23-21(10-13-29-24)20-8-3-4-9-22(20)30-23/h3-9,14,18,28H,10-13,15-16H2,1-2H3.
What are the key properties of 2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol?
2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol has a molecular weight of 425.57 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(dimethylamino)methyl]-1'-(3-fluorophenyl)spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol is sourced from PubChem (CID 11541816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).